✦ LIBER ✦

Performance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactions

✍ Scribed by Waldemar Hujo; Stefan Grimme

Book ID: 115027655
Publisher: BioMed Central
Year: 2012
Tongue: English
Weight: 67 KB
Volume: 4
Category: Article
ISSN: 1758-2946
DOI: 10.1186/1758-2946-4-s1-p56

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Dispersion-Corrected Density Functional

Dispersion-Corrected Density Functional Theory for Aromatic Interactions in Complex Systems

✍ Ehrlich, Stephan; Moellmann, Jonas; Grimme, Stefan 📂 Article 📅 2012 🏛 American Chemical Society 🌐 English ⚖ 574 KB

Sensitivity analysis and uncertainty cal

Sensitivity analysis and uncertainty calculation for dispersion corrected density functional theory

✍ Felix Hanke 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 326 KB

The precision of binding energies and distances computed with dispersion-corrected density functional theory (DFT-D) is investigated by propagation of uncertainties, yielding relative uncertainties of several percent. Sensitivity analysis is used to calculate the geometry-dependent relative importan

Effect of the damping function in disper

Effect of the damping function in dispersion corrected density functional theory

✍ Stefan Grimme; Stephan Ehrlich; Lars Goerigk 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 384 KB

Performance of Becke’s half-and-half fun

Performance of Becke’s half-and-half functional for non-covalent interactions: energetics, geometries and electron densities

✍ Konstantinos Gkionis; J. Grant Hill; Steven P. Oldfield; James A. Platts 📂 Article 📅 2009 🏛 Springer-Verlag 🌐 English ⚖ 248 KB

Benchmarking Density Functional Methods

Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

✍ Dr. Lars Goerigk; Holger Kruse; Prof. Dr. Stefan Grimme 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 499 KB

Dispersion-corrected density functional

Dispersion-corrected density functional theory comparison of hydrogen adsorption on boron-nitride and carbon nanotubes

✍ Krishnan, Sridevi; Vadapoo, Rajasekarakumar; Riley, Kevin; Velev, Julian 📂 Article 📅 2011 🏛 The American Physical Society 🌐 English ⚖ 451 KB